2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid

C25H42O7 — CID 87859914

IUPAC2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
SMILESCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCC)c(OCCC)c1OCCC
InChIInChI=1S/C25H42O7/c1-5-9-10-11-12-13-14-18-32-22-20(26)19(25(27)28)21(29-15-6-2)23(30-16-7-3)24(22)31-17-8-4/h26H,5-18H2,1-4H3,(H,27,28)
InChIKeyKVPMRBKNAZYNMT-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.59
Rot. Bonds19

About 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid

2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid (PubChem CID 87859914) has the molecular formula C25H42O7 and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
PubChem CID87859914
Molecular FormulaC25H42O7
Molecular Weight454.60 g/mol
Exact Mass454.29
IUPAC Name2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
SMILESCCCCCCCCCOc1c(O)c(C(=O)O)c(OCCC)c(OCCC)c1OCCC
InChIInChI=1S/C25H42O7/c1-5-9-10-11-12-13-14-18-32-22-20(26)19(25(27)28)21(29-15-6-2)23(30-16-7-3)24(22)31-17-8-4/h26H,5-18H2,1-4H3,(H,27,28)
InChIKeyKVPMRBKNAZYNMT-UHFFFAOYSA-N
XLogP6.59
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3,4-triheptoxy-5-hexoxy-6-hydroxybenzoic acid
CID 87860666
2-hydroxy-4,5,6-tri(nonoxy)-3-pentoxybenzoic acid
CID 87860844
5-decoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87860478
5-ethoxy-2,3,4-trihexoxy-6-hydroxybenzoic acid
CID 87859707
5-butoxy-2,3,4-triethoxy-6-hydroxybenzoic acid
CID 87859355
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
2-heptyl-3,4-dihexoxy-5,6-dihydroxybenzoic acid
CID 87860140
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140
3,4-didecoxy-2-heptyl-5,6-dihydroxybenzoic acid
CID 87859692
4,5-didecyl-2,3-dihydroxy-6-propoxybenzoic acid
CID 87859114

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid?
The IUPAC name of 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid (CID 87859914) is 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid?
The canonical SMILES for 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid is CCCCCCCCCOc1c(O)c(C(=O)O)c(OCCC)c(OCCC)c1OCCC.
What is the InChIKey of 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid?
The InChIKey is KVPMRBKNAZYNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O7/c1-5-9-10-11-12-13-14-18-32-22-20(26)19(25(27)28)21(29-15-6-2)23(30-16-7-3)24(22)31-17-8-4/h26H,5-18H2,1-4H3,(H,27,28).
What are the key properties of 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid?
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid has a molecular weight of 454.60 g/mol, XLogP of 6.59, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid is sourced from PubChem (CID 87859914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).